MMsINC Database Search


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MMsINC code: MMs02481265

Type: Neutral
Formula: C₁₇H₂₈O₄

SMILES:

O(C(=O)C)C1\C=C(\CCC(CC(O)C(C1)=C)C(O)(C)C)/C

InChI:

InChI=1/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8-/t14-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.274 kcal/mol

Physical Properties
Molecular Weight: 296.407 g/mol	logS: -2.30345	SlogP: 2.7426	Reactive groups: 0

Topological Properties
Globularity: 0.38339	Sterimol/B1: 1.969	Sterimol/B2: 3.5815	Sterimol/B3: 5.53019
Sterimol/B4: 8.92859	Sterimol/L: 12.0583

Surface and Volume Properties
Accessible surface: 502.123	Positive charged surface: 335.558	Negative charged surface: 166.565	Volume: 307.75
Hydrophobic surface: 353.655	Hydrophilic surface: 148.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.